The meaning of a parmeter:cmass in msst of cp2k

[eykelhofm...@gmail.com]

Dear developer:

  The offical definition of cmass is effective cell mass ,I used the equation:((molecular weight) × Number of molecules / Na) × 10e-3) kg, select other units for conversion .But the result is not match the cmass in cp2k-8.1/tests/Fist/regtest-1-2.So I want to know how to calculate the value of cmass,thanks for your reply.

[Krack Matthias (PSI)]

Hi

 

cmass is a mass-like parameter given in atomic units [a.u.] which defines the barostat mass. That’s an input parameter for the employed Lagrangian which has not to match necessarily the sum of the masses of all the atoms within the simulation cell. The conversion factor

[u] -> [a.u.]           1.82288848426455E+03

is printed in the top of the CP2K output for PRINT_LEVEL medium or higher.

Check the paper of Reed et. al. PRL 90, 235503 (2003) given in the input description for further details.

 

HTH

 

Matthias

 

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